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    <p>Dear Huy,</p>
    <p>A CUTOFF of 600 in &NON_LOCAL seems excessive and is probably
      the source of the error. Is such a large value really necessary?
      Try something in the range of 20 to 60.</p>
    <p>Cheers,</p>
    <p>Fabian</p>
    <div class="moz-cite-prefix">On 10.12.2021 19:12, huy pham wrote:<br>
    </div>
    <blockquote type="cite"
      cite="mid:f1062dae-aebf-4489-ab9e-aa068f58f292n@googlegroups.com">
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      <div>Hi all,</div>
      <div><br>
      </div>
      <div>I have a problem when trying to run cell_opt for molecular
        crystal using SCAN+rVV10 (cp2k-8.2). The whole input is
        attached. The error says:</div>
      <div>*******************************************************************************<br>
         *   ___                                                        
                      *<br>
         *  /   \                                                      
                       *<br>
         * [ABORT]                                                      
                      *<br>
         *  \___/                             CPASSERT failed          
                       *<br>
         *    |                                                        
                       *<br>
         *  O/|                                                        
                       *<br>
         * /| |                                                        
                       *<br>
         * / \                                            
        qs_dispersion_nonloc.F:1437 *<br>
 *******************************************************************************<br>
        <br>
        <br>
         ===== Routine Calling Stack ===== <br>
        <br>
                   14 vdW_energy<br>
                   13 calculate_dispersion_nonloc<br>
                   12 qs_vxc_create<br>
                   11 qs_ks_build_kohn_sham_matrix<br>
                   10 rebuild_ks_matrix<br>
                    9 qs_ks_update_qs_env<br>
                    8 scf_env_do_scf_inner_loop<br>
                    7 scf_env_do_scf<br>
                    6 qs_energies<br>
                    5 qs_forces<br>
                    4 cp_eval_at<br>
                    3 geoopt_bfgs<br>
                    2 cp_cell_opt<br>
                    1 CP2K<br>
      </div>
      <div><br>
      </div>
      <div>The same input works for other molecular crystals, so maybe
        the problem is due to the cell and atomic coordinates. But I
        have no idea how to fix the problem.Any help is appreciated!</div>
      <div><br>
      </div>
      <div>Thanks,</div>
      <div><br>
      </div>
      <div>Huy</div>
      <div><br>
      </div>
      <div>-----------------------</div>
      <div>&FORCE_EVAL<br>
          METHOD        Quickstep<br>
          STRESS_TENSOR        ANALYTICAL<br>
          &DFT<br>
            BASIS_SET_FILE_NAME                EMSL_BASIS_SETS<br>
            POTENTIAL_FILE_NAME                GTH_POTENTIALS<br>
            &MGRID<br>
              CUTOFF                1200<br>
              NGRIDS                5<br>
              REL_CUTOFF        100<br>
            &END MGRID<br>
             &QS<br>
               METHOD                GPW<br>
               EPS_DEFAULT        1.0E-10 <br>
               EPS_PGF_ORB        1.0E-16<br>
             &END QS<br>
        <br>
            &SCF<br>
        <br>
               SCF_GUESS        ATOMIC<br>
               EPS_SCF                1.0E-7<br>
               MAX_SCF                500<br>
        <br>
               &MIXING<br>
                   METHOD        DIRECT_P_MIXING<br>
                   ALPHA        0.1<br>
                   BETA                1.5<br>
                   NBROYDEN        8<br>
               &END <br>
        <br>
            &END SCF<br>
        <br>
        <br>
            &XC<br>
              &XC_FUNCTIONAL<br>
                &LIBXC<br>
                  FUNCTIONAL        MGGA_X_SCAN<br>
                &END LIBXC<br>
                &LIBXC<br>
                  FUNCTIONAL        MGGA_C_SCAN<br>
                &END LIBXC<br>
              &END XC_FUNCTIONAL<br>
        <br>
              &vdW_POTENTIAL<br>
                DISPERSION_FUNCTIONAL        NON_LOCAL<br>
                &NON_LOCAL<br>
                    TYPE                RVV10<br>
                    PARAMETERS                15.7 0.0093<br>
                    KERNEL_FILE_NAME        rVV10_kernel_table.dat<br>
                    CUTOFF                600<br>
                &END NON_LOCAL<br>
              &END vdW_POTENTIAL<br>
        <br>
              &XC_GRID<br>
                 XC_DERIV        NN50_SMOOTH<br>
              &END XC_GRID<br>
            &END XC<br>
        <br>
          &END DFT<br>
        <br>
          &SUBSYS<br>
            &CELL <br>
               ABC                   18.063515090    18.063515090  
         18.063515090<br>
               ALPHA_BETA_GAMMA          109.471220634   109.471220634  
        109.471220634<br>
            &END CELL<br>
        <br>
            &TOPOLOGY<br>
              COORD_FILE_FORMAT                xyz<br>
              COORD_FILE_NAME                file.xyz<br>
              &CENTER_COORDINATES        T<br>
              &END<br>
            &END<br>
        <br>
            &KIND C<br>
              BASIS_SET Ahlrichs-def2-TZVP<br>
              POTENTIAL                GTH-PBE-q4<br>
            &END KIND<br>
        <br>
            &KIND H <br>
              BASIS_SET Ahlrichs-def2-TZVP<br>
              POTENTIAL                GTH-PBE-q1<br>
            &END KIND<br>
        <br>
            &KIND O<br>
              BASIS_SET Ahlrichs-def2-TZVP<br>
              POTENTIAL                GTH-PBE-q6<br>
            &END KIND<br>
        <br>
            &KIND N<br>
              BASIS_SET Ahlrichs-def2-TZVP<br>
              POTENTIAL                GTH-PBE-q5<br>
            &END KIND<br>
        <br>
          &END SUBSYS<br>
        <br>
          &PRINT<br>
             &FORCES ON<br>
             &END FORCES<br>
          &END PRINT<br>
        <br>
        &END FORCE_EVAL<br>
        <br>
        &GLOBAL<br>
          PROJECT        scan_rVV10<br>
          RUN_TYPE        CELL_OPT<br>
          PRINT_LEVEL        MEDIUM<br>
        &END GLOBAL<br>
        <br>
        &MOTION<br>
        &END MOTION<br>
      </div>
      <div><br>
      </div>
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